N-(1-methylpiperidin-4-yl)-5-[(methylsulfanyl)methyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

• ChemBase编号: 371000
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C(=O)(c1oc(cc1)CSC)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O2S/c1-21-11-7-16(8-12-21)22(13-15-5-9-20-10-6-15)19(23)18-4-3-17(24-18)14-25-2/h3-6,9-10,16H,7-8,11-14H2,1-2H3
• InChIKey: ATBVQTAKRJTAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-5-[(methylsulfanyl)methyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-5-[(methylsulfanyl)methyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-5-[(methylthio)methyl]-N-(4-pyridinylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3527719
• LogD (pH = 7.4): 0.5184119
• Log P: 1.5002142
• 摩尔折射率: 102.7545 cm^3
• 极化性: 39.15546 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.91
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6